(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C20H22N4O4S2 — CID 100573245

IUPAC(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(C)cc1N([C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O
InChIInChI=1S/C20H22N4O4S2/c1-13-10-11-17(28-3)16(12-13)24(30(4,26)27)14(2)18(25)21-20-23-22-19(29-20)15-8-6-5-7-9-15/h5-12,14H,1-4H3,(H,21,23,25)/t14-/m0/s1
InChIKeyDQSJVSIGRGTAAZ-AWEZNQCLSA-N
MW446.55 g/mol
LogP3.32
Rot. Bonds7

About (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100573245) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100573245
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(C)cc1N([C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O
InChIInChI=1S/C20H22N4O4S2/c1-13-10-11-17(28-3)16(12-13)24(30(4,26)27)14(2)18(25)21-20-23-22-19(29-20)15-8-6-5-7-9-15/h5-12,14H,1-4H3,(H,21,23,25)/t14-/m0/s1
InChIKeyDQSJVSIGRGTAAZ-AWEZNQCLSA-N
XLogP3.32
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133203818
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125052525
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125064947
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125051895
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
2-(3-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133224766
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-pyridin-3-ylpropanamide
CID 95119251
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 132665763
(2R)-2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125060426
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 132659229
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100573245) is (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is COc1ccc(C)cc1N([C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DQSJVSIGRGTAAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13-10-11-17(28-3)16(12-13)24(30(4,26)27)14(2)18(25)21-20-23-22-19(29-20)15-8-6-5-7-9-15/h5-12,14H,1-4H3,(H,21,23,25)/t14-/m0/s1.
What are the key properties of (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 446.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100573245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).